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YTm3Pd4

Alexandria ALEX

Alex-ID: agm060972733 · Space group: Cm (#8)

Basic Information

Formula
YTm3Pd4
Alex-ID
agm060972733
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
349.47
ų
Cell a
5.8577
Å
Cell b
5.8577
Å
Cell c
11.0637
Å
α angle
77.99
°
β angle
102.01
°
γ angle
77.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm3Pd4
Y
2.00 · 12.5%
Tm
6.00 · 37.5%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.9437
eV/atom
Corrected total energy
-96.3972
eV
Raw total energy
-96.3972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
12.2348
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_1939_spg69

Decomposition

TmPd YPd

Computed at

2024-11-26 12:37:54.268167

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm060972733).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm060972733
data_agm060972733
_cell_length_a     5.85770
_cell_length_b     5.85770
_cell_length_c     11.06369
_cell_angle_alpha  77.98969
_cell_angle_beta   102.01031
_cell_angle_gamma  77.46157
_cell_volume       349.47473
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.19395 0.80605 0.01342 1.00000
  Y2 Y 0.69423 0.30577 0.51338 1.00000
  Tm1 Tm 0.69373 0.30627 0.01216 1.00000
  Tm2 Tm 0.80450 0.69188 0.23793 1.00000
  Tm3 Tm 0.30812 0.19550 0.23793 1.00000
  Tm4 Tm 0.19391 0.80609 0.51221 1.00000
  Tm5 Tm 0.30456 0.19227 0.73794 1.00000
  Tm6 Tm 0.80773 0.69544 0.73794 1.00000
  Pd1 Pd 0.66754 0.83085 0.96142 1.00000
  Pd2 Pd 0.16915 0.33246 0.96142 1.00000
  Pd3 Pd 0.32647 0.67353 0.28958 1.00000
  Pd4 Pd 0.83548 0.16452 0.28578 1.00000
  Pd5 Pd 0.66942 0.83216 0.46143 1.00000
  Pd6 Pd 0.16784 0.33058 0.46143 1.00000
  Pd7 Pd 0.82667 0.17333 0.78957 1.00000
  Pd8 Pd 0.33492 0.66508 0.78583 1.00000
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